1-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-[2-(dimethylamino)ethyl]urea

C37H57N3O — CID 126599287

IUPAC1-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-[2-(dimethylamino)ethyl]urea
SMILESCc1ccc(C2=CCC3(C)C(CCC4(C)C5CCC6(NC(=O)NCCN(C)C)CCCC6C5CCC43)C2(C)C)cc1
InChIInChI=1S/C37H57N3O/c1-25-10-12-26(13-11-25)28-16-20-36(5)31(34(28,2)3)18-21-35(4)29-17-22-37(39-33(41)38-23-24-40(6)7)19-8-9-30(37)27(29)14-15-32(35)36/h10-13,16,27,29-32H,8-9,14-15,17-24H2,1-7H3,(H2,38,39,41)
InChIKeyNJDYXDILYFBONY-UHFFFAOYSA-N
MW559.88 g/mol
LogP8.07
Rot. Bonds5

About 1-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-[2-(dimethylamino)ethyl]urea

1-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-[2-(dimethylamino)ethyl]urea (PubChem CID 126599287) has the molecular formula C37H57N3O and a molecular weight of 559.88 g/mol. Its IUPAC name is 1-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-[2-(dimethylamino)ethyl]urea.

Molecular Properties

Compound Name1-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-[2-(dimethylamino)ethyl]urea
PubChem CID126599287
Molecular FormulaC37H57N3O
Molecular Weight559.88 g/mol
Exact Mass559.45
IUPAC Name1-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-[2-(dimethylamino)ethyl]urea
SMILESCc1ccc(C2=CCC3(C)C(CCC4(C)C5CCC6(NC(=O)NCCN(C)C)CCCC6C5CCC43)C2(C)C)cc1
InChIInChI=1S/C37H57N3O/c1-25-10-12-26(13-11-25)28-16-20-36(5)31(34(28,2)3)18-21-35(4)29-17-22-37(39-33(41)38-23-24-40(6)7)19-8-9-30(37)27(29)14-15-32(35)36/h10-13,16,27,29-32H,8-9,14-15,17-24H2,1-7H3,(H2,38,39,41)
InChIKeyNJDYXDILYFBONY-UHFFFAOYSA-N
XLogP8.07
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.88
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-[2-(dimethylamino)ethyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-hydroxyazetidine-1-carboxamide;methane;methylcyclopropane
CID 145257929
4-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid
CID 144681927
4-[3a-[2-(dimethylamino)ethylcarbamoylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 77467650
ethane;methyl 4-[(7aR,11bS,13bR)-5b,8,8,11a-tetramethyl-3a-(2-thiomorpholin-4-ylethylamino)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate;N-methylmethanamine;2,2,2-trifluoroacetaldehyde
CID 144681887
ethane;methyl 4-[(3aS,5bS,11aR,13aS,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-2-fluorobenzoate
CID 144681898
formamide;methanol;methyl 4-(3a-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoate;prop-1-ene
CID 145170713
4-(1,1,4a,8,8,10b-hexamethyl-7-propyl-4,4b,5,6,6a,7,9,10,10a,11,12,12a-dodecahydrochrysen-2-yl)benzoic acid;methane
CID 145170809
(2R)-N-[(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-2-methylpyrrolidine-1-carboxamide
CID 126599170
ethyl (1R)-4-[(3aS,5bS,11aR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate
CID 130344550
ethyl 3-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(4-methylsulfinylpiperidin-1-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]bicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 130413601
N-[2-(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-9-[4-(fluoromethyl)cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-amine
CID 144944729
(1R)-4-[(3aS,5bS,11aR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carbaldehyde
CID 130343951

Frequently Asked Questions

What is the IUPAC name of 1-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-[2-(dimethylamino)ethyl]urea?
The IUPAC name of 1-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-[2-(dimethylamino)ethyl]urea (CID 126599287) is 1-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-[2-(dimethylamino)ethyl]urea.
What is the SMILES notation for 1-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-[2-(dimethylamino)ethyl]urea?
The canonical SMILES for 1-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-[2-(dimethylamino)ethyl]urea is Cc1ccc(C2=CCC3(C)C(CCC4(C)C5CCC6(NC(=O)NCCN(C)C)CCCC6C5CCC43)C2(C)C)cc1.
What is the InChIKey of 1-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-[2-(dimethylamino)ethyl]urea?
The InChIKey is NJDYXDILYFBONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H57N3O/c1-25-10-12-26(13-11-25)28-16-20-36(5)31(34(28,2)3)18-21-35(4)29-17-22-37(39-33(41)38-23-24-40(6)7)19-8-9-30(37)27(29)14-15-32(35)36/h10-13,16,27,29-32H,8-9,14-15,17-24H2,1-7H3,(H2,38,39,41).
What are the key properties of 1-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-[2-(dimethylamino)ethyl]urea?
1-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-[2-(dimethylamino)ethyl]urea has a molecular weight of 559.88 g/mol, XLogP of 8.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-[2-(dimethylamino)ethyl]urea is sourced from PubChem (CID 126599287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).